(2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C40H37FN4O3S — CID 126104135

About (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126104135) has the molecular formula C40H37FN4O3S and a molecular weight of 672.83 g/mol. Its IUPAC name is (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126104135
• Molecular Formula: C40H37FN4O3S
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.26
• IUPAC Name: (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C40H37FN4O3S/c1-6-43(7-2)39(47)35-24(3)42-40-45(37(35)36-29-13-9-8-12-27(29)18-21-33(36)48-5)38(46)34(49-40)22-31-25(4)44(32-15-11-10-14-30(31)32)23-26-16-19-28(41)20-17-26/h8-22,37H,6-7,23H2,1-5H3/b34-22+/t37-/m1/s1
• InChIKey: JKPQDRLGKMMAFL-UHGLXVSNSA-N
• XLogP: 6.72
• TPSA: 68.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126104135) is (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is JKPQDRLGKMMAFL-UHGLXVSNSA-N. The full InChI is InChI=1S/C40H37FN4O3S/c1-6-43(7-2)39(47)35-24(3)42-40-45(37(35)36-29-13-9-8-12-27(29)18-21-33(36)48-5)38(46)34(49-40)22-31-25(4)44(32-15-11-10-14-30(31)32)23-26-16-19-28(41)20-17-26/h8-22,37H,6-7,23H2,1-5H3/b34-22+/t37-/m1/s1.

What are the key properties of (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 672.83 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126104135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).